Vorlesungen - Wintersemester 2023/2024

Description:

The lecture Electrochemistry deals with basic aspects of electrochemistry. Based on thermodynamics of electrochemical systems various models of the electric double layer, the kinetics of electrochemical reactions and applications of modern electrochemistry in energy technology (batteries, fuel cells) are treated. Current research projects on metal deposition, nano-structuring, corrosion and electrocatalysis are presented. Here are considered classical electrochemical techniques, such as e. g. cyclic voltammetry, impedance spectroscopy, and in-situ scanned tunnel microscopy (in-situe STM) for high resolution structural investigations. In addition, an insight into the theoretical models for the description of elementary electrochemical processes or general electrochemical systems are given. Beyond the experimental and theoretical basics of electrochemistry references to applications in industry are made by using selected examples.

Attendance in the seminar is compulsory.

Description:

This course will provide a basic understanding of various theoretical methods that can be used for atomistic simulations of energy-related systems. In this course, you will learn how to apply and combine different modelling methods to study and understand the structures, properties, and processes relevant for energy-related systems. The course will begin by describing the fundamentals of electrochemistry. Next, we will focus on the multiscale modelling ranging from atomistic to continuum scales. Different methods of modelling and simulation for different time and length scales such as density-functional theory, molecular dynamics, Monte Carlo simulations, hybrid quantum mechanics/molecular mechanics, and coarse graining will be discussed. We will describe the theoretical background and mathematical formulation of these methods. Through examples, we will show how these methods can be used for the simulation of energy-related systems.

Prerequisite: Quantum Mechanics or Chemistry, Condensed Matter or Solid State Physics and Statistical Mechanics, or permission of the instructors. Expertise in computation and numerics is not required.

Seminar: Besides the lecture, there will be a seminar presentation and discussion on various topics related to multiscale modeling.

Beschreibung:

Die Vorlesung Physikalische Chemie-II beschäftigt sich mit den Themen Quantenmechanik und Spektroskopie. Im ersten Teil, der Quantenmechanik, wird zunächst auf die historische Entwicklung eingegangen. Daraufhin wird der Welle-Teilchen-Dualismus besprochen sowie unterschiedliche Atommodelle. Dies bildet dann die Grundlage für die Behandlung einfacher quantenmechanischer Systeme (z.B. Teilchen im Kasten, harmonischer Oszillator, Wasserstoffatom). Abschließend werden Drehimpulse, die Dirac-Gleichung, sowie die Bindungsverhältnisse in einfachen Molekülen behandelt.
Der zweite Teil der Vorlesung, Spektroskopie, beschäftigt sich mit den Grundlagen experimenteller Methoden zur spektroskopischen Auflösung von Strukturen und Reaktionen.

Description:

The course makes familiar with the fundamental principles of quantum solar energy conversion by introducing the following topics: solar energy conversion schemes, fundamentals of photophysics and photochemistry of photoactive materials, methods  for characterization of photoactive materials,  fundamental concepts of photo(electro)catalysis and solar cells.

Prerequisite: Basic modules of Physical Chemistry